Evolution of vacancy pores in bounded particles

In the present work, the behavior of vacancy pore inside of spherical particle is investigated. On the assumption of quasistationarity of diffusion fluxes, the nonlinear equation set was obtained analytically, that describes completely pore behavior inside of spherical particle. Limiting cases of small and large pores are considered. The comparison of numerical results with asymptotic behavior of considered limiting cases of small and large pores is discussed.Comment: 25 pages, 10 figure

Electronic properties of LaAlO3/SrTiO3 n-type interfaces: A GGA+U study

The role of electronic correlation effects for a realistic description of the electronic properties of LaAlO3/SrTiO3 heterostructures as covered by the on-site Coulomb repulsion within the GGA+U approach is investigated. Performing a systematic variation of the values of the Coulomb parameters applied to the Ti 3d and La 4f orbitals we put previous suggestions to include a large value for the La 4f states into perspective. Furthermore, our calculations provide deeper insight into the band gap landscape in the space spanned by these Coulomb parameters and the resulting complex interference effects. In addition, we identify important correlations between the local Coulomb interaction within the La 4f shell, the band gap, and the atomic displacements at the interface. In particular, these on-site Coulomb interactions influence buckling within the LaO interface layer, which via its strong coupling to the electrostatic potential in the LAO overlayer causes considerable shifts of the electronic states at the surface and eventually controls the band gap.Comment: 14 pages, 9 figure

Orbital Ordering and Spin-Ladder Formation in La2RuO5

The semiconductor-semiconductor transition of La2RuO5 is studied by means of augmented spherical wave (ASW) electronic structure calculations as based on density functional theory and the local density approximation. This transition has lately been reported to lead to orbital ordering and a quenching of the local spin magnetic moment. Our results hint towards an orbital ordering scenario which, markedly different from the previously proposed scheme, preserves the local S = 1 moment at the Ru sites in the low-temperature phase. The unusual magnetic behaviour is interpreted by the formation of spin-ladders, which result from the structural changes occurring at the transition and are characterized by antiferromagnetic coupling along the rungs.Comment: 5 pages, 4 figures, for more information see http://www.physik.uni-augsburg.de/~eyert

Superconducting Junctions with Ferromagnetic, Antiferromagnetic or Charge-Density-Wave Interlayers

Spectra and spin structures of Andreev interface states and the Josephson current are investigated theoretically in junctions between clean superconductors (SC) with ordered interlayers. The Josephson current through the ferromagnet-insulator-ferromagnet interlayer can exhibit a nonmonotonic dependence on the misorientation angle. The characteristic behavior takes place if the pi state is the equilibrium state of the junction in the particular case of parallel magnetizations. We find a novel channel of quasiparticle reflection (Q reflection) from the simplest two-sublattice antiferromagnet (AF) on a bipartite lattice. As a combined effect of Andreev and Q reflections, Andreev states arise at the AF/SC interface. When the Q reflection dominates the specular one, Andreev bound states have almost zero energy on AF/ s-wave SC interfaces, whereas they lie near the edge of the continuous spectrum for AF/d-wave SC boundaries. For an s-wave SC/AF/s-wave SC junction, the bound states are found to split and carry the supercurrent. Our analytical results are based on a novel quasiclassical approach, which applies to interfaces involving itinerant antiferromagnets. Similar effects can take place on interfaces of superconductors with charge density wave materials (CDW), including the possible d-density wave state (DDW) of the cuprates.Comment: LT24 conference proceeding, 2 pages, 1 figur